REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1uo5_1_B DATA FIRST_RESID 2 DATA SEQUENCE MKQIEDKAEE ILSKLYHIEN ELARIKKLLG E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 2 M C 0.000 176.301 176.300 0.001 0.000 1.140 2 M CA 0.000 55.300 55.300 0.001 0.000 0.988 2 M CB 0.000 32.600 32.600 0.001 0.000 1.302 3 K N 1.455 121.856 120.400 0.002 0.000 2.152 3 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 3 K C 1.638 178.239 176.600 0.002 0.000 1.048 3 K CA 1.886 58.174 56.287 0.002 0.000 0.933 3 K CB -0.015 32.486 32.500 0.002 0.000 0.721 3 K HN 0.315 8.565 8.250 -0.000 0.000 0.447 4 Q N 0.057 119.858 119.800 0.001 0.000 2.187 4 Q HA 0.022 4.362 4.340 -0.000 0.000 0.199 4 Q C 2.130 178.130 176.000 0.000 0.000 0.957 4 Q CA 1.072 56.876 55.803 0.001 0.000 0.857 4 Q CB -0.058 28.680 28.738 0.000 0.000 0.929 4 Q HN 0.426 8.696 8.270 -0.000 0.000 0.453 5 I N 0.841 121.411 120.570 -0.000 0.000 2.208 5 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 5 I C 1.840 177.957 176.117 -0.001 0.000 1.097 5 I CA 1.409 62.708 61.300 -0.001 0.000 1.363 5 I CB -0.238 37.762 38.000 -0.001 0.000 1.051 5 I HN 0.253 8.463 8.210 -0.000 0.000 0.413 6 E N 0.711 120.911 120.200 0.001 0.000 2.150 6 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 6 E C 1.623 178.225 176.600 0.004 0.000 0.985 6 E CA 1.167 57.569 56.400 0.003 0.000 0.814 6 E CB -0.079 29.624 29.700 0.005 0.000 0.752 6 E HN 0.496 8.856 8.360 -0.000 0.000 0.466 7 D N 0.836 121.238 120.400 0.003 0.000 2.144 7 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 7 D C 1.693 177.994 176.300 0.002 0.000 0.984 7 D CA 0.931 54.933 54.000 0.004 0.000 0.834 7 D CB -0.033 40.769 40.800 0.003 0.000 0.955 7 D HN -0.040 8.330 8.370 -0.000 0.000 0.465 8 K N 0.885 121.285 120.400 -0.001 0.000 2.062 8 K HA 0.123 4.443 4.320 -0.000 0.000 0.205 8 K C 2.103 178.698 176.600 -0.008 0.000 1.051 8 K CA 0.869 57.154 56.287 -0.003 0.000 0.941 8 K CB -0.784 31.714 32.500 -0.004 0.000 0.719 8 K HN 0.092 8.342 8.250 -0.000 0.000 0.440 9 A N 1.892 124.707 122.820 -0.008 0.000 1.896 9 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 9 A C 2.143 179.718 177.584 -0.015 0.000 1.206 9 A CA 2.307 54.336 52.037 -0.013 0.000 0.647 9 A CB -0.713 18.282 19.000 -0.008 0.000 0.828 9 A HN 0.468 8.618 8.150 -0.000 0.000 0.455 10 E N -0.442 119.758 120.200 -0.001 0.000 2.049 10 E HA -0.246 4.104 4.350 -0.000 0.000 0.198 10 E C 2.025 178.629 176.600 0.007 0.000 1.007 10 E CA 1.621 58.028 56.400 0.010 0.000 0.809 10 E CB -0.302 29.409 29.700 0.018 0.000 0.749 10 E HN 0.802 9.162 8.360 -0.000 0.000 0.450 11 E N 0.576 120.778 120.200 0.003 0.000 2.097 11 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 11 E C 2.189 178.781 176.600 -0.012 0.000 1.000 11 E CA 1.057 57.458 56.400 0.002 0.000 0.804 11 E CB -0.252 29.449 29.700 0.002 0.000 0.740 11 E HN 0.298 8.658 8.360 -0.000 0.000 0.454 12 I N 0.835 121.390 120.570 -0.026 0.000 2.179 12 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 12 I C 2.339 178.399 176.117 -0.095 0.000 1.088 12 I CA 1.064 62.337 61.300 -0.045 0.000 1.357 12 I CB -0.100 37.873 38.000 -0.045 0.000 1.051 12 I HN 0.086 8.296 8.210 -0.000 0.000 0.409 13 L N -0.279 120.873 121.223 -0.118 0.000 2.046 13 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 13 L C 2.686 179.395 176.870 -0.268 0.000 1.077 13 L CA 1.690 56.350 54.840 -0.300 0.000 0.747 13 L CB -0.578 41.341 42.059 -0.233 0.000 0.896 13 L HN 0.275 8.505 8.230 -0.000 0.000 0.432 14 S N -0.733 114.940 115.700 -0.045 0.000 2.428 14 S HA -0.129 4.340 4.470 -0.000 0.000 0.230 14 S C 2.106 176.755 174.600 0.080 0.000 1.014 14 S CA 0.797 59.048 58.200 0.085 0.000 0.957 14 S CB -0.009 63.238 63.200 0.078 0.000 0.784 14 S HN 0.149 8.459 8.310 -0.000 0.000 0.499 15 K N 1.482 121.897 120.400 0.026 0.000 2.103 15 K HA 0.223 4.543 4.320 -0.000 0.000 0.204 15 K C 1.965 178.587 176.600 0.037 0.000 1.052 15 K CA 0.904 57.228 56.287 0.062 0.000 0.945 15 K CB -0.986 31.529 32.500 0.026 0.000 0.722 15 K HN 0.410 8.660 8.250 -0.000 0.000 0.443 16 L N -0.420 120.759 121.223 -0.073 0.000 2.046 16 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 16 L C 2.101 178.936 176.870 -0.058 0.000 1.077 16 L CA 1.306 56.074 54.840 -0.119 0.000 0.747 16 L CB -0.457 41.452 42.059 -0.250 0.000 0.896 16 L HN 0.140 8.370 8.230 -0.000 0.000 0.432 17 Y N -1.465 118.863 120.300 0.047 0.000 2.224 17 Y HA -0.275 4.275 4.550 -0.000 0.000 0.289 17 Y C 2.733 178.688 175.900 0.091 0.000 1.146 17 Y CA 1.403 59.536 58.100 0.055 0.000 1.182 17 Y CB -0.998 37.492 38.460 0.050 0.000 0.983 17 Y HN 0.216 8.496 8.280 -0.000 0.000 0.524 18 H N 0.171 119.325 119.070 0.139 0.000 2.319 18 H HA -0.171 4.385 4.556 -0.000 0.000 0.297 18 H C 2.100 177.458 175.328 0.050 0.000 1.097 18 H CA 2.102 58.196 56.048 0.076 0.000 1.285 18 H CB -0.547 29.246 29.762 0.051 0.000 1.368 18 H HN 0.321 8.601 8.280 -0.000 0.000 0.495 19 I N 0.130 120.667 120.570 -0.053 0.000 2.252 19 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 19 I C 2.452 178.533 176.117 -0.059 0.000 1.102 19 I CA 1.307 62.542 61.300 -0.109 0.000 1.385 19 I CB -0.264 37.702 38.000 -0.057 0.000 1.064 19 I HN 0.357 8.567 8.210 -0.000 0.000 0.414 20 E N 0.699 120.903 120.200 0.006 0.000 2.070 20 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 20 E C 1.832 178.445 176.600 0.022 0.000 1.004 20 E CA 1.381 57.799 56.400 0.030 0.000 0.805 20 E CB -0.094 29.657 29.700 0.086 0.000 0.744 20 E HN 0.469 8.829 8.360 -0.000 0.000 0.451 21 N N 0.583 119.305 118.700 0.037 0.000 2.207 21 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 21 N C 1.534 177.041 175.510 -0.006 0.000 1.020 21 N CA 0.815 53.888 53.050 0.038 0.000 0.858 21 N CB -0.095 38.447 38.487 0.092 0.000 0.991 21 N HN 0.245 8.625 8.380 -0.000 0.000 0.427 22 E N 0.798 120.949 120.200 -0.083 0.000 2.085 22 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 22 E C 1.927 178.493 176.600 -0.056 0.000 0.994 22 E CA 0.713 57.051 56.400 -0.104 0.000 0.801 22 E CB -0.167 29.399 29.700 -0.224 0.000 0.743 22 E HN 0.282 8.642 8.360 -0.000 0.000 0.453 23 L N 0.498 121.690 121.223 -0.051 0.000 2.093 23 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 23 L C 2.551 179.412 176.870 -0.015 0.000 1.085 23 L CA 0.836 55.657 54.840 -0.030 0.000 0.755 23 L CB -0.389 41.655 42.059 -0.025 0.000 0.904 23 L HN 0.165 8.395 8.230 -0.000 0.000 0.435 24 A N -0.126 122.690 122.820 -0.006 0.000 1.898 24 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 24 A C 2.424 180.008 177.584 0.001 0.000 1.181 24 A CA 1.495 53.534 52.037 0.002 0.000 0.620 24 A CB -0.535 18.471 19.000 0.011 0.000 0.819 24 A HN 0.300 8.450 8.150 -0.000 0.000 0.442 25 R N -0.461 120.039 120.500 -0.000 0.000 2.152 25 R HA -0.061 4.278 4.340 -0.000 0.000 0.232 25 R C 1.807 178.106 176.300 -0.003 0.000 1.117 25 R CA 1.407 57.507 56.100 0.001 0.000 0.981 25 R CB -0.348 29.954 30.300 0.003 0.000 0.870 25 R HN 0.589 8.859 8.270 -0.000 0.000 0.451 26 I N 0.586 121.151 120.570 -0.008 0.000 2.286 26 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 26 I C 2.558 178.672 176.117 -0.005 0.000 1.104 26 I CA 1.182 62.477 61.300 -0.008 0.000 1.397 26 I CB -0.223 37.769 38.000 -0.014 0.000 1.072 26 I HN 0.145 8.355 8.210 -0.000 0.000 0.417 27 K N 1.443 121.840 120.400 -0.005 0.000 2.057 27 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 27 K C 2.210 178.809 176.600 -0.001 0.000 1.049 27 K CA 1.551 57.836 56.287 -0.003 0.000 0.931 27 K CB -0.019 32.480 32.500 -0.002 0.000 0.714 27 K HN 0.091 8.341 8.250 -0.000 0.000 0.440 28 K N 0.640 121.040 120.400 0.000 0.000 2.032 28 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 28 K C 2.158 178.758 176.600 0.001 0.000 1.048 28 K CA 1.677 57.965 56.287 0.001 0.000 0.927 28 K CB -0.098 32.403 32.500 0.003 0.000 0.712 28 K HN 0.153 8.403 8.250 -0.000 0.000 0.441 29 L N 0.621 121.844 121.223 0.000 0.000 2.005 29 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 29 L C 2.421 179.291 176.870 -0.000 0.000 1.072 29 L CA 1.088 55.928 54.840 0.000 0.000 0.744 29 L CB -0.600 41.459 42.059 0.000 0.000 0.895 29 L HN 0.204 8.434 8.230 -0.000 0.000 0.433 30 L N 0.073 121.296 121.223 -0.001 0.000 2.079 30 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 30 L C 2.533 179.403 176.870 -0.001 0.000 1.081 30 L CA 1.460 56.299 54.840 -0.001 0.000 0.752 30 L CB -1.071 40.987 42.059 -0.002 0.000 0.896 30 L HN 0.372 8.602 8.230 -0.000 0.000 0.433 31 G N -0.833 107.967 108.800 -0.000 0.000 2.650 31 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.214 31 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.214 31 G C 0.594 175.494 174.900 0.000 0.000 1.136 31 G CA -0.067 45.033 45.100 0.000 0.000 0.789 31 G HN 0.377 8.667 8.290 -0.000 0.000 0.536 32 E N 0.000 120.200 120.200 0.000 0.000 2.725 32 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 32 E CA 0.000 56.400 56.400 0.001 0.000 0.976 32 E CB 0.000 29.701 29.700 0.001 0.000 0.812 32 E HN 0.000 8.360 8.360 -0.000 0.000 0.440